LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.9493556 4.9493556 4.9493556 Created orthogonal box = (0 0 0) to (49.493556 49.493556 49.493556) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.493556 49.493556 49.493556) create_atoms CPU = 0.001 seconds Initial system volume: 121240.009595424 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_116920074573_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7928.4597 -7928.4597 -8079.9922 -8079.9922 293.15 293.15 121240.01 121240.01 1335.8935 1335.8935 1000 -7775.749 -7775.749 -7924.9035 -7924.9035 288.54948 288.54948 124861.84 124861.84 669.2378 669.2378 Loop time of 11.3278 on 1 procs for 1000 steps with 4000 atoms Performance: 7.627 ns/day, 3.147 hours/ns, 88.278 timesteps/s, 353.114 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.093 | 11.093 | 11.093 | 0.0 | 97.93 Neigh | 0.076703 | 0.076703 | 0.076703 | 0.0 | 0.68 Comm | 0.024299 | 0.024299 | 0.024299 | 0.0 | 0.21 Output | 0.00011337 | 0.00011337 | 0.00011337 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 1.07 Other | | 0.01202 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6435 ave 6435 max 6435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531744 ave 531744 max 531744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531744 Ave neighs/atom = 132.936 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.471385887933, Press = 10.0912145203635 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7775.749 -7775.749 -7924.9035 -7924.9035 288.54948 288.54948 124861.84 124861.84 669.2378 669.2378 2000 -7758.1492 -7758.1492 -7911.2245 -7911.2245 296.13447 296.13447 125268.08 125268.08 171.16974 171.16974 Loop time of 11.5858 on 1 procs for 1000 steps with 4000 atoms Performance: 7.457 ns/day, 3.218 hours/ns, 86.313 timesteps/s, 345.251 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.364 | 11.364 | 11.364 | 0.0 | 98.09 Neigh | 0.046889 | 0.046889 | 0.046889 | 0.0 | 0.40 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.22 Output | 7.8277e-05 | 7.8277e-05 | 7.8277e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 1.17 Other | | 0.01298 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533250 ave 533250 max 533250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533250 Ave neighs/atom = 133.3125 Neighbor list builds = 3 Dangerous builds = 0 125171.753128656 LAMMPS calculation completed